Metal doped silicon clusters with potential applications in the field of optoelectronics,
magnetic and nanomaterials have been extensively studied during last decade. Here in, a …

Herein, we investigated the structural evolution and electronic properties of CsSi n−(n= 5–
16) clusters at density functional theory (DFT) level. Low-lying isomers of these clusters have …

Geometric structures and electronic properties of Lithium doped magnesium clusters, LiMg n
(n= 2–11), were investigated by utilizing Crystal structure Analysis by Particle Swarm …

Geometries and electronic properties related to the ground state stabilities of several
Si12M2 clusters (M: second-row (Nb and Mo) and third-row (Ta and W) transition metals …

The B6Li8 cluster is a symmetrical 3D complex whose high stability can be understood
through the Wade rule and aromaticity. A new mechanism of B–Li chemical bonding is …

The smallest triple ring tubular silicon cluster Mn2@ Si15 is reported for the first time.
Theoretical structural identification shows that the Mn2@ Si15 tubular structure whose triple …

A systematic investigation of the boron-doped silicon clusters Si n B with n ranging from 1 to
10 in the neutral, anionic, and cationic states is performed using quantum chemical …

A theoretical investigation, employing density functional theory with the PBE functional and
the Def2-TZVP basis set, comprehensively explores the geometric and electronic structures …

A systematic examination of the aluminum doped silicon clusters, Si n Al m with n= 1–11 and
m= 1–2, in both neutral and anionic states, is carried out using quantum chemical …

The effects of alkali metals (Li, Na, K, Rb) on the geometric configurations and electronic
properties of silicon clusters Si n−(n= 3− 16) were studied through a genetic algorithm code …